1-[(1R,3R,4S)-2-azabicyclo[2.2.1]hept-5-en-3-yl]ethanone
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Basic information
- CAS
106075-92-7- Standard SMILES
CC(=O)[C@@H]1N[C@H]2C=C[C@@H]1C2- InChIKey
VDPUSKHTXQEFSH-CSMHCCOUSA-N- Molecular formula
- C8H11NO
- Average molar mass
- 137.18 g/mol
- Monoisotopic mass
- 137.08406397
Names & identifiers
- Preferred name
- 1-[(1R,3R,4S)-2-azabicyclo[2.2.1]hept-5-en-3-yl]ethanone
- IUPAC
- 1-[(1R,3R,4S)-2-azabicyclo[2.2.1]hept-5-en-3-yl]ethanone
- English name
- Ethanone, 1-(2-azabicyclo[2.2.1]hept-5-en-3-yl)-, exo- (9CI)
- Molecular formula
- C8H11NO
- Molecular weight
- 137.18
Names & synonyms
Ethanone, 1-(2-azabicyclo[2.2.1]hept-5-en-3-yl)-, exo- (9CI)Ethanone, 1-(1R,3R,4S)-2-azabicyclo[2.2.1]hept-5-en-3-yl-, rel-
Database identifiers
- CAS
106075-92-7- PubChem CID
- 93497817
Properties
Computed structural propertiesFilling in
- XLogP
- 0.2
- Topological polar surface area
- 29.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 197
Physicochemical properties
- Boiling point
- 228.867 · 228.867±35.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.091 · 1.091±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 8.307 · 8.307±0.40(predicted)
Related reactions
0 records
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Compound notes
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